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gromacs: add adh_dodec, change nsteps to variable #356

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danielahlin
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@danielahlin danielahlin commented Dec 18, 2023

Also remove resethway in favour of resetstep

@danielahlin
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Make the gromacs command, subcommand and most currently used parameters variables:

gmx: Name of the gromacs binary - to be able to support both gmx_mpi (for gromacs+mpi) and gmx (for gromacs~mpi)

grompp: prefix for how to run grompp. This is primarily to be able to use mpirun with -n 1 for mpi builds where applications needs to be run with mpirun even for -n 1

mdrun: Primarily to complement the grompp variable

verbose: To turn on and of verbose mode (it usually has a slight performance impact)

nopmetune: To control the parameter with the same name

dlb: Value for dynamic load balancing (yes or no)

@rfbgo
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rfbgo commented Dec 19, 2023

Hey Daniel!

PR is looking good, main blocker now is the style. Our report hides the useful bit in the middle, so here it is incase it's useful

Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:123: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:127: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:131: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:135: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:139: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:143: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:147: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": var/ramble/repos/builtin/applications/gromacs/application.py:151: [E124] closing bracket does not match visual indentation
Step #1 - "ramble-style-tests": 

We value the contribution and are happy to help out with fixing the style stuff, just let us know

@danielahlin
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Thanks for the feedback, hopefully addressed now.

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@douglasjacobsen douglasjacobsen left a comment

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One small request, otherwise this LGTM.

@douglasjacobsen douglasjacobsen merged commit e3f76ea into GoogleCloudPlatform:develop Dec 20, 2023
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3 participants